CID 129900384

Grayanotoxin xi

Structural Information

Molecular Formula
C20H32O6
SMILES
C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)C(=C)[C@@H]2C[C@H]([C@@H]1[C@@H]3O)O)O)O)O
InChI
InChI=1S/C20H32O6/c1-9-10-5-12(21)15-16(24)19(10,8-18(15,4)25)7-14(23)20(26)11(9)6-13(22)17(20,2)3/h10-16,21-26H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14+,15+,16-,18+,19-,20-/m0/s1
InChIKey
IHEDDHMJFFWQJA-LJMVJMPTSA-N
Compound name
(1S,3R,4R,6S,8S,10S,12R,13R,14R,16S)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,12,14,16-hexol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.21988 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22716 169.3
[M+Na]+ 391.20910 171.6
[M+NH4]+ 386.25370 179.0
[M+K]+ 407.18304 168.2
[M-H]- 367.21260 166.0
[M+Na-2H]- 389.19455 169.0
[M]+ 368.21933 168.7
[M]- 368.22043 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.